1-methyl-3-(2-nitroanilino)thiourea

C8H10N4O2S — CID 4255123

IUPAC1-methyl-3-(2-nitroanilino)thiourea
SMILESCNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O2S/c1-9-8(15)11-10-6-4-2-3-5-7(6)12(13)14/h2-5,10H,1H3,(H2,9,11,15)
InChIKeyYYKDLLCRHALKNU-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.02
Rot. Bonds3

About 1-methyl-3-(2-nitroanilino)thiourea

1-methyl-3-(2-nitroanilino)thiourea (PubChem CID 4255123) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-methyl-3-(2-nitroanilino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-nitroanilino)thiourea
PubChem CID4255123
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name1-methyl-3-(2-nitroanilino)thiourea
SMILESCNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O2S/c1-9-8(15)11-10-6-4-2-3-5-7(6)12(13)14/h2-5,10H,1H3,(H2,9,11,15)
InChIKeyYYKDLLCRHALKNU-UHFFFAOYSA-N
XLogP1.02
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-Nitrophenyl)hydrazinecarbothioamide
CID 3865340
1-(2-Methoxyethyl)-3-(2-nitroanilino)thiourea
CID 4664866
Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
1-(4-Nitroanilino)-3-prop-2-enylthiourea
CID 3837380
2-(4-Nitrophenyl)hydrazine-1-carbothioamide
CID 12343731
(2-Nitroanilino)thiourea
CID 82284267
1-Methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3878293
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
CID 4679056
1-[(2,4-dinitrophenyl)amino]-3,4-dihydro-4,4,6-trimethyl-1H-pyrimidine-2-thione
CID 3016272
4-Fluoro-2-(2,2-dimethylhydrazino) nitrobenzene
CID 15017300
1-Methyl-3-(3-nitroanilino)thiourea
CID 4688607
1-(4-Methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea
CID 23742002

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-nitroanilino)thiourea?
The IUPAC name of 1-methyl-3-(2-nitroanilino)thiourea (CID 4255123) is 1-methyl-3-(2-nitroanilino)thiourea.
What is the SMILES notation for 1-methyl-3-(2-nitroanilino)thiourea?
The canonical SMILES for 1-methyl-3-(2-nitroanilino)thiourea is CNC(=S)NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-3-(2-nitroanilino)thiourea?
The InChIKey is YYKDLLCRHALKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-9-8(15)11-10-6-4-2-3-5-7(6)12(13)14/h2-5,10H,1H3,(H2,9,11,15).
What are the key properties of 1-methyl-3-(2-nitroanilino)thiourea?
1-methyl-3-(2-nitroanilino)thiourea has a molecular weight of 226.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-nitroanilino)thiourea is sourced from PubChem (CID 4255123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).